Liquid¶

A 40 Å cubic strontium titanate supercell (~5130 atoms), melt (Langevin MD at the melting point).

strontium_titanate_liquid_generate.py reproduces this case.

MACE+wall relaxation¶

Energy¶

Strontium titanate Liquid MACE energy per atom

stage	E (eV/atom)
after cleanup	-6.357
after MACE	-6.915

g₃ distributions¶

After cleanup

After MACE

Bond length and angle distributions¶

Strontium titanate Liquid bond length distribution

Strontium titanate Liquid angle distributions

Strontium titanate Liquid pairwise g(r)